54 citations · 67 across the 19 of their papers we have counts for
8 papers · 1 filter
A Hierarchical Language Model For Interpretable Graph Reasoning
Sambhav Khurana, Xiner Li, Shurui Gui +1
Large language models (LLMs) are being increasingly explored for graph tasks. Despite their remarkable success in text-based tasks, LLMs' capabilities in understanding explicit gra…
Geometry Informed Tokenization of Molecules for Language Model Generation
Xiner Li, Limei Wang, Youzhi Luo +5
We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs…
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson +2
Structure-based drug design (SBDD) is crucial for developing specific and effective therapeutics against protein targets but remains challenging due to complex protein-ligand inter…
Eliminating Position Bias of Language Models: A Mechanistic Approach
Ziqi Wang, Hanlin Zhang, Xiner Li +6
Position bias has proven to be a prevalent issue of modern language models (LMs), where the models prioritize content based on its position within the given context. This bias ofte…
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery
Yu Zhang, Xiusi Chen, Bowen Jin +4
In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior…
Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency
Yuchao Lin, Jacob Helwig, Shurui Gui +1
We consider achieving equivariance in machine learning systems via frame averaging. Current frame averaging methods involve a costly sum over large frames or rely on sampling-based…
Active Test-Time Adaptation: Theoretical Analyses and An Algorithm
Shurui Gui, Xiner Li, Shuiwang Ji
Test-time adaptation (TTA) addresses distribution shifts for streaming test data in unsupervised settings. Currently, most TTA methods can only deal with minor shifts and rely heav…
TrustLLM: Trustworthiness in Large Language Models
Yue Huang, Lichao Sun, Haoran Wang +67
Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs prese…